3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C22H20ClF3N6O3 — CID 90414781

IUPAC3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2[C@@H](C)O)n1)c1ncc(-c2cc(Cl)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H20ClF3N6O3/c1-11(30-20-27-4-3-18(31-20)32-17(12(2)33)10-35-21(32)34)19-28-8-14(9-29-19)13-5-15(22(24,25)26)7-16(23)6-13/h3-9,11-12,17,33H,10H2,1-2H3,(H,27,30,31)/t11-,12+,17?/m0/s1
InChIKeyGBALYARIOVJFCR-KJJPGHAQSA-N
MW508.89 g/mol
LogP4.48
Rot. Bonds6

About 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90414781) has the molecular formula C22H20ClF3N6O3 and a molecular weight of 508.89 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90414781
Molecular FormulaC22H20ClF3N6O3
Molecular Weight508.89 g/mol
Exact Mass508.12
IUPAC Name3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2[C@@H](C)O)n1)c1ncc(-c2cc(Cl)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H20ClF3N6O3/c1-11(30-20-27-4-3-18(31-20)32-17(12(2)33)10-35-21(32)34)19-28-8-14(9-29-19)13-5-15(22(24,25)26)7-16(23)6-13/h3-9,11-12,17,33H,10H2,1-2H3,(H,27,30,31)/t11-,12+,17?/m0/s1
InChIKeyGBALYARIOVJFCR-KJJPGHAQSA-N
XLogP4.48
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.89
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90414781) is 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OCC2[C@@H](C)O)n1)c1ncc(-c2cc(Cl)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is GBALYARIOVJFCR-KJJPGHAQSA-N. The full InChI is InChI=1S/C22H20ClF3N6O3/c1-11(30-20-27-4-3-18(31-20)32-17(12(2)33)10-35-21(32)34)19-28-8-14(9-29-19)13-5-15(22(24,25)26)7-16(23)6-13/h3-9,11-12,17,33H,10H2,1-2H3,(H,27,30,31)/t11-,12+,17?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 508.89 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90414781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).